5-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]pyridin-3-amine

• ChemBase编号: 603172
• 分子式: C11H12N8
• 平均质量: 256.26658
• 单一同位素质量: 256.11849242
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1cc(N)cnc1)C
• Canonical SMILES: Nc1cncc(c1)c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C11H12N8/c1-6-10(8-3-9(12)5-13-4-8)7(2)19(16-6)11-14-17-18-15-11/h3-5H,12H2,1-2H3,(H,14,15,17,18)
• InChIKey: QGSGLAMOYMLTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]pyridin-3-amine
• IUPAC传统名: 5-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]pyridin-3-amine
• 别名: 5-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 5.835885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3936834
• LogD (pH = 7.4): -1.4154361
• Log P: -0.4463417
• 摩尔折射率: 73.5745 cm^3
• 极化性: 26.53123 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.44
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 2